Now showing items 17-36 of 47

• #### A fragment profiling approach to inhibitors of the orphan $\textit{M. tuberculosis}$ P450 CYP144A1 ﻿

Similarity in the ligand binding profile of two enzymes may provide insight for functional characterization and be of greater relevance to inhibitor development than sequence similarity or structural homology. Fragment ...

(2018-02)
• #### Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes ﻿

(2016-2-18)
Traditional Chinese medicine (TCM) still needs more scientific rationale to be proven for it to be accepted further in the West. We are now in the position to propose computational hypotheses for the mode-of-actions (MOAs) ...
• #### Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes ﻿

(Hindawi Publishing Corporation, 2016-02-09)
Traditional Chinese medicine (TCM) still needs more scientific rationale to be proven for it to be accepted further in the West. We are now in the position to propose computational hypotheses for the mode-of-actions (MOAs) ...
• #### Identification of Novel Class of Triazolo-Thiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity ﻿

(2017-03-31)
Abstract Background Expression and activity of heparanase, an endoglycosidase that cleaves heparan sulfate (HS) side chains of proteoglycans, is associated with progression ...
• #### Identification of the first surrogate agonists for the G protein-coupled receptor GPR132 ﻿

(Royal Society of Chemistry, 2015-05-12)
GPR132 is an orphan Class A G protein-coupled receptor. It has been proposed to be activated by protons and to regulate apoptosis, atherosclerosis and inflammation, but these results are still preliminary. In the current ...
• #### Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction ﻿

High-throughput screening, where thousands of molecules rapidly can be assessed for activity against a protein, has been the dominating approach in drug discovery for many years. However, these methods are costly and require ...
• #### Improving the Prediction of Organism-level Toxicity through Integration of Chemical, 2 Protein Target and Cytotoxicity qHTS Data ﻿

(Royal Society of Chemistry, 2016-03-03)
Prediction of compound toxicity is essential because covering the vast chemical space requiring safety assessment using traditional experimentally-based, resource-intensive techniques is impossible. However, such prediction ...
• #### In silico target prediction for elucidating the mode of action of herbicides including prospective validation. ﻿

(Elsevier, 2017-01)
The rapid emergence of pesticide resistance has given rise to a demand for herbicides with new mode of action (MoA). In the agrochemical sector, with the availability of experimental high throughput screening (HTS) data, ...
• #### In silico target prediction: identification of on- and off-targets for crop protection agents ﻿

(2013-03-22)
• #### Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published? ﻿

(American Chemical Society, 2017-11-27)
It is well established that the number of publications of novel small molecule drugs, and their associated targets, has increased over the years. This work provides an update on publishing trends over the years with a ...
• #### Maximizing gain in high-throughput screening using conformal prediction ﻿

(2018-02-21)
Abstract Iterative screening has emerged as a promising approach to increase the efficiency of screening campaigns compared to traditional high throughput approaches. By learning from a subset of the compound ...
• #### Maximizing gain in high-throughput screening using conformal prediction ﻿

Iterative screening has emerged as a promising approach to increase the efficiency of screening campaigns compared to traditional high throughput approaches. By learning from a subset of the compound library, inferences ...
• #### Modelling compound cytotoxicity using conformal prediction and PubChem HTS data ﻿

(Royal Society of Chemistry, 2017-01-01)
The assessment of compound cytotoxicity is an important part of the drug discovery process. Accurate predictions of cytotoxicity have the potential to expedite decision making and save considerable time and effort. In this ...
• #### Modelling ligand selectivity of Serine Proteases using integrative Proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features ﻿

(Royal Society of Chemistry, 2014-09-16)
Serine proteases, implicated in important physiological functions, have a high intra-family similarity, which leads to unwanted off-target effects of inhibitors with insufficient selectivity. However, the availability of ...
• #### Modelling of Compound Combination Effects and Applications to Efficacy and Toxicity: State-of-the-Art, Challenges and Perspectives ﻿

(Elsevier, 2015-09-07)
The development of treatments involving combinations of drugs is a promising approach towards combating complex or multifactorial disorders. However, the large number of compound combinations that can be generated, even ...
• #### A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization ﻿

(2010-06-10)
Abstract Background G protein-coupled receptors (GPCRs) represent a family of well-characterized drug targets with significant therapeutic value. Phylogenetic classifications may help to understand the characteristics of ...
• #### Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat ﻿

(American Chemical Society, 2017-06-16)
In this work, we describe the computational ("in silico") mode-of-action analysis of CNS-active drugs, which is taking both multiple simultaneous hypotheses as well as sets of protein targets for each mode-of-action into ...
• #### Polypharmacology Modelling Using Proteochemometrics (PCM): Recent Methodological Developments, Applications to Target Families, and Future Prospects ﻿

(Royal Society of Chemistry, 2014-10-07)
Proteochemometric (PCM) modelling is a computational method to model the bioactivity of multiple ligands against multiple related protein targets simultaneously. Hence it has been found to be particularly useful when ...
• #### Prediction of Antibiotic Interactions Using Descriptors Derived from Molecular Structure ﻿

(American Chemical Society, 2017-05-11)
Combination antibiotic therapies are clinically important in the fight against bacterial infections. However, the search space of drug combinations is large, making the identification of effective combinations a challenging ...